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CHEMBLOCK-ZINC04687156

 MMsINC code: MMs00569170
Type: Neutral
Formula: C27H33NO2
SMILES:   O(C(CNC(=O)C(c1ccccc1)c1ccccc1)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C27H33NO2/c1-19(30-27-15-20-12-21(16-27)14-22(13-20)17-27)18-28-26(29)25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,19-22,25H,12-18H2,1H3,(H,28,29)/t19-,20-,21+,22-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.566 g/mol  logS: -6.53127  SlogP: 5.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147721  Sterimol/B1: 2.32682  Sterimol/B2: 3.82876  Sterimol/B3: 5.85165
  Sterimol/B4: 9.24704  Sterimol/L: 17.3462 
 
 Surface and Volume Properties
  Accessible surface: 670.468  Positive charged surface: 461.081  Negative charged surface: 209.386  Volume: 415.25
  Hydrophobic surface: 624.727  Hydrophilic surface: 45.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.